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PuNiGeO6

Alexandria ALEX

Alex-ID: agm005074396 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
PuNiGeO6
Alex-ID
agm005074396
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
209.19
ų
Cell a
5.1989
Å
Cell b
5.1989
Å
Cell c
8.9369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiGeO6
Pu
2.00 · 11.1%
Ni
2.00 · 11.1%
Ge
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1909
eV/atom
Formation energy
-2.0829
eV/atom
Corrected total energy
-146.4575
eV
Raw total energy
-133.7020
eV

Electronic Structure

Indirect band gap
0.0205
eV
Direct band gap
0.0415
eV
DOS at Fermi level
11.7139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ni2GeO4 PuO3 GeO2

Computed at

2022-08-09 18:02:11.196840

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005074396).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005074396
data_agm005074396
_cell_length_a     5.19891
_cell_length_b     5.19891
_cell_length_c     8.93690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.19016
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.25000 1.00000
  Ge2 Ge 0.33333 0.66667 0.75000 1.00000
  O1 O 0.66685 0.64491 0.13162 1.00000
  O2 O 0.97806 0.33315 0.13162 1.00000
  O3 O 0.33315 0.97806 0.63162 1.00000
  O4 O 0.02194 0.66685 0.86838 1.00000
  O5 O 0.35509 0.33315 0.36838 1.00000
  O6 O 0.97806 0.64491 0.36838 1.00000
  O7 O 0.64491 0.97806 0.86838 1.00000
  O8 O 0.66685 0.02194 0.36838 1.00000
  O9 O 0.02194 0.35509 0.63162 1.00000
  O10 O 0.35509 0.02194 0.13162 1.00000
  O11 O 0.64491 0.66685 0.63162 1.00000
  O12 O 0.33315 0.35509 0.86838 1.00000
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